Molecule FYI-1002230

A

Molecule Summary:

ID: FYI-1002230
Names:
InChIKey: NTXSTPOPNLTDQG-UHFFFAOYSA-N
SMILES: O=C(CNc1ccc(N(=O)=O)cc1)NC4N=C(c2cccc(Cl)c2)C=C(c3cccc(N(=O)=O)c3)S4

Received at FYIcenter.com on: 2023-02-07

Molecule ID: FYI-1002230 Edit

Molecule Structure InChIKey: NTXSTPOPNLTDQG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CNc1ccc(N(=O)=O)cc1)NC4N=C(c2cccc(Cl)c2)C=C(c3cccc(N(=O)=O)c3)S4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002230
FYIcenter.com

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   11.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
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 19  6  1  0  0  0  0
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 34 31  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002230-3D
FYIcenter.com

 54 57  0  0  1  0  0  0  0  0999 V2000
    0.8967    1.2310    0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    1.4237    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    2.1853    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    1.2835    3.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    1.8597    4.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    3.1527    4.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    3.6788    5.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    2.8946    6.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    3.4331    8.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    4.5817    8.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    2.7084    9.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    1.5956    6.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    1.0830    5.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    0.9492   -0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    1.0683    0.0290 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9928   -0.1138   -0.6214 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -0.0344   -1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2237   -1.3143   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -1.5021   -3.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -2.6901   -4.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -3.7001   -3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231   -3.5280   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -4.7784   -0.8245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5916   -2.3461   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    1.2006   -2.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    2.4130   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 39  1  0  0  0  0
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 19 20  2  0  0  0  0
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 20 21  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  2  0  0  0  0
 28 29  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 35 54  1  0  0  0  0
M  END
$$$$

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2023-02-28, 309👍, 0💬